Hi,
I'm having a problem running a QM/MM job. the job just stops running with no
apparent errors. Looking at example output files for QMMM on the web, it
seems that the job stops right when it tries to read in the QMMM residues.
I'm not sure if this a problem with my input file or a problem with AMBER. I
have included the output file (which also includes my input). Can anyone
help?
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
| Run on 12/11/2009 at 02:57:27
[-O]verwriting output
File Assignments:
| MDIN: minimize.inp
| MDOUT: minimize.out
|INPCRD: 2-sol.crd
| PARM: 2-sol.top
|RESTRT: minimize.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
Initial minimization of structure QMMM
&cntrl
ntwx = 50, ntpr = 1, ntwr = 1,
imin=1, maxcyc=1000, ncyc=100,
cut=8.0, ntb=1, ntc=2, ntf=2,
ifqnt=1
/
&qmmm
qmmask=':1-2',
qmcharge=0,
qmtheory='PM3CARB1',
qmshake=1,
qm_ewald=1, qm_pme=1
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI USE_MPI_IN_PLACE
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 11.385
| New format PARM file being parsed.
| Version = 1.000 Date = 12/10/09 Time = 23:42:06
NATOM = 815 NTYPES = 8 NBONH = 804 MBONA = 11
NTHETH = 26 MTHETA = 15 NPHIH = 39 MPHIA = 30
NHPARM = 0 NPARM = 0 NNB = 1174 NRES = 266
NBONA = 11 NTHETA = 15 NPHIA = 30 NUMBND = 8
NUMANG = 12 NPTRA = 18 NATYP = 8 NPHB = 1
IFBOX = 1 NMXRS = 18 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 135679
| Hollerith 5158
| Integer 39162
| Max Pairs 33958
| nblistReal 9780
| nblist Int 36620
| Total 1585 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
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Received on Fri Dec 11 2009 - 10:30:02 PST
